Multiscale Hydrophobic Lipid Dynamics Simulated by Efficient Integral Equation Methods

TL;DR

This paper introduces an efficient integral equation-based computational method to simulate multiscale hydrophobic lipid dynamics, capturing phenomena like self-assembly, micelle formation, and bilayer minimization.

Contribution

It develops a novel integral equation framework with fast algorithms for simulating complex lipid particle interactions across multiple scales.

Findings

Particles self-assemble into realistic structures

Formation of micelles and bilayers observed

Bilayer shapes minimize bending energy over time

Abstract

In this paper, we first develop a mathematical model for long-range, hydrophobic attraction between amphiphilic particles. The non-pairwise interactions follow from the first variation of a hydrophobic attraction domain functional. The variation yields a hydrophobic stress that is used to numerically calculate trajectories for a collection of two-dimensional particles. The functional minimizer that accounts for hydrophobicity at molecular-aqueous interfaces is a solution to a boundary value problem of the screened Laplace equation. We reformulate the boundary value problem as a second-kind integral equation (SKIE), discretize the SKIE using a Nystr\"om discretization and `Quadrature by Expansion' (QBX) and solve the resulting linear system iteratively using GMRES. We evaluate the required layer potentials using the `GIGAQBX' fast algorithm, a variant of the Fast Multipole Method (FMM), yielding the required particle interactions with asymptotically optimal cost. The entire scheme is adaptive, high-order, and capable of handling close-to-touching geometry. The simulated particle systems exhibit a variety of multiscale behaviors over both time and length: Over short time scales, the numerical results show self-assembly for model lipid particles. For large system simulations, the particles form realistic configurations like micelles and bilayers. Over long time scales, the bilayer shapes emerging from the simulation appear to minimize a form of bending energy.